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IFLAB-ZINC00151684

 MMsINC code: MMs01976516
Type: Neutral
Formula: C8H9N2+
SMILES:   [nH+]1c2n(cc1C)C=CC=C2
InChI:   InChI=1/C8H8N2/c1-7-6-10-5-3-2-4-8(10)9-7/h2-6H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.174 g/mol  logS: -0.90472  SlogP: 1.10812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147501  Sterimol/B1: 2.3759  Sterimol/B2: 2.37642  Sterimol/B3: 3.97417
  Sterimol/B4: 3.99849  Sterimol/L: 10.352 
 
 Surface and Volume Properties
  Accessible surface: 323.685  Positive charged surface: 239.983  Negative charged surface: 83.7024  Volume: 140.875
  Hydrophobic surface: 250.502  Hydrophilic surface: 73.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01976517
IFLAB-ZINC00151684